5-(hydroxymethyl)-2-methyl-2-(3-methyl-1,2-oxazol-5-yl)-4-(3-methylsulfonylphenyl)carbonyl-cyclohexane-1,3-dione

Systemtic Name: 5-(hydroxymethyl)-2-methyl-2-(3-methyl-1,2-oxazol-5-yl)-4-(3-methylsulfonylphenyl)carbonyl-cyclohexane-1,3-dione Openeye Name: 5-(hydroxymethyl)-2-methyl-2-(3-methylisoxazol-5-yl)-4-(3-methylsulfonylbenzoyl)cyclohexane-1,3-dione CAS Name: 5-(hydroxymethyl)-2-methyl-2-(3-methyl-5-isoxazolyl)-4-[(3-methylsulfonylphenyl)-oxomethyl]cyclohexane-1,3-dione IUPAC Name: 5-(hydroxymethyl)-2-methyl-2-(3-methyl-1,2-oxazol-5-yl)-4-(3-methylsulfonylbenzoyl)cyclohexane-1,3-dione Traditional Name: 4-(3-mesylbenzoyl)-2-methyl-2-(3-methylisoxazol-5-yl)-5-methylol-cyclohexane-1,3-quinone Formula: C20H21NO7S MolecularWeight: 419.44824

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NOC(=C1)C2(C(=O)CC(C(C2=O)C(=O)C3=CC(=CC=C3)S(=O)(=O)C)CO)C

Isomeric SMILES

CC1=NOC(=C1)C2(C(=O)CC(C(C2=O)C(=O)C3=CC(=CC=C3)S(=O)(=O)C)CO)C

InChI

InChI=1S/C20H21NO7S/c1-11-7-16(28-21-11)20(2)15(23)9-13(10-22)17(19(20)25)18(24)12-5-4-6-14(8-12)29(3,26)27/h4-8,13,17,22H,9-10H2,1-3H3